6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde

C20H12FNOS — CID 143817556

IUPAC6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde
SMILESO=Cc1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C20H12FNOS/c21-15-5-3-4-14(11-15)20-16-6-1-2-7-18(16)24-19-9-8-13(12-23)10-17(19)22-20/h1-12H
InChIKeyKOOARHWIRZHAFZ-UHFFFAOYSA-N
MW333.39 g/mol
LogP5.27
Rot. Bonds2

About 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde

6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde (PubChem CID 143817556) has the molecular formula C20H12FNOS and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde.

Molecular Properties

Compound Name6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde
PubChem CID143817556
Molecular FormulaC20H12FNOS
Molecular Weight333.39 g/mol
Exact Mass333.06
IUPAC Name6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde
SMILESO=Cc1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2
InChIInChI=1S/C20H12FNOS/c21-15-5-3-4-14(11-15)20-16-6-1-2-7-18(16)24-19-9-8-13(12-23)10-17(19)22-20/h1-12H
InChIKeyKOOARHWIRZHAFZ-UHFFFAOYSA-N
XLogP5.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.39
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Dibenzothiazepine, 13
CID 42617998
N-ethoxy-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 16226531
6-(3-fluorophenyl)-N'-(2,2,2-trifluoroethyl)benzo[b][1,4]benzothiazepine-3-carbohydrazide
CID 42640909
6-(4-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871826
N-butyl-6-(4-fluorophenyl)-N-methylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871844
N-butyl-6-(4-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871871
N-ethoxy-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871879
6-(3-fluorophenyl)-N-methoxybenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58871960
6-(3-fluorophenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872012
6-Chloro-8-fluorobenzo[b][1,4]benzothiazepine-3-carbonyl chloride
CID 58872030
N-ethoxy-6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872041
N-butyl-6-(2-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872047

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde?
The IUPAC name of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde (CID 143817556) is 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde.
What is the SMILES notation for 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde?
The canonical SMILES for 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde is O=Cc1ccc2c(c1)N=C(c1cccc(F)c1)c1ccccc1S2.
What is the InChIKey of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde?
The InChIKey is KOOARHWIRZHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FNOS/c21-15-5-3-4-14(11-15)20-16-6-1-2-7-18(16)24-19-9-8-13(12-23)10-17(19)22-20/h1-12H.
What are the key properties of 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde?
6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde has a molecular weight of 333.39 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)benzo[b][1,4]benzothiazepine-3-carbaldehyde is sourced from PubChem (CID 143817556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).